REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yph_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.115 176.117 -0.004 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 17 V N 6.362 126.282 119.914 0.010 0.000 2.461 17 V HA 0.324 4.444 4.120 -0.000 0.000 0.275 17 V C 0.571 176.669 176.094 0.007 0.000 1.047 17 V CA -0.200 62.111 62.300 0.018 0.000 0.955 17 V CB 0.947 32.790 31.823 0.034 0.000 0.988 17 V HN 0.954 nan 8.190 nan 0.000 0.471 18 N N 2.675 121.379 118.700 0.007 0.000 2.776 18 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 18 N C 0.370 175.880 175.510 -0.000 0.000 1.111 18 N CA 1.133 54.186 53.050 0.005 0.000 0.711 18 N CB -1.094 37.397 38.487 0.008 0.000 1.065 18 N HN 0.923 nan 8.380 nan 0.000 0.556 19 G N -0.269 108.526 108.800 -0.007 0.000 2.606 19 G HA2 0.624 4.584 3.960 -0.000 0.000 0.262 19 G HA3 0.624 4.584 3.960 -0.000 0.000 0.262 19 G C 0.015 174.914 174.900 -0.001 0.000 1.394 19 G CA -0.143 44.949 45.100 -0.013 0.000 1.044 19 G HN 0.272 nan 8.290 nan 0.000 0.553 20 E N -0.802 119.401 120.200 0.005 0.000 2.429 20 E HA 0.302 4.652 4.350 -0.000 0.000 0.276 20 E C -1.145 175.478 176.600 0.038 0.000 0.953 20 E CA -0.825 55.590 56.400 0.024 0.000 0.787 20 E CB 1.523 31.243 29.700 0.035 0.000 1.307 20 E HN 0.476 nan 8.360 nan 0.000 0.458 21 E N 0.483 120.722 120.200 0.064 0.000 2.376 21 E HA 0.341 4.691 4.350 -0.000 0.000 0.266 21 E C -0.378 176.321 176.600 0.164 0.000 1.009 21 E CA -0.117 56.360 56.400 0.128 0.000 0.902 21 E CB 0.710 30.512 29.700 0.170 0.000 0.972 21 E HN 0.552 nan 8.360 nan 0.000 0.439 22 A N 3.502 126.468 122.820 0.244 0.000 2.346 22 A HA 0.209 4.529 4.320 -0.000 0.000 0.252 22 A C -0.269 177.338 177.584 0.039 0.000 1.089 22 A CA -0.607 51.565 52.037 0.223 0.000 0.797 22 A CB 0.725 19.941 19.000 0.360 0.000 1.047 22 A HN 0.510 nan 8.150 nan 0.000 0.494 23 V N 2.924 122.765 119.914 -0.122 0.000 2.521 23 V HA 0.141 4.261 4.120 -0.000 0.000 0.286 23 V C -1.993 173.845 176.094 -0.425 0.000 1.034 23 V CA -0.738 61.390 62.300 -0.288 0.000 1.045 23 V CB 0.548 32.208 31.823 -0.272 0.000 0.974 23 V HN 0.725 nan 8.190 nan 0.000 0.480 24 P HA 0.186 nan 4.420 nan 0.000 0.263 24 P C 0.933 178.019 177.300 -0.357 0.000 1.195 24 P CA 1.284 63.935 63.100 -0.749 0.000 0.762 24 P CB 0.493 31.612 31.700 -0.968 0.000 0.799 25 G N 2.782 111.456 108.800 -0.210 0.000 2.179 25 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 25 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 25 G C 1.048 175.746 174.900 -0.337 0.000 0.977 25 G CA 0.527 45.505 45.100 -0.203 0.000 0.641 25 G HN 0.606 nan 8.290 nan 0.000 0.533 26 S N -1.609 113.808 115.700 -0.471 0.000 2.603 26 S HA 0.220 4.690 4.470 -0.000 0.000 0.220 26 S C 0.605 174.510 174.600 -1.158 0.000 0.967 26 S CA 0.526 58.269 58.200 -0.761 0.000 0.920 26 S CB -0.286 62.404 63.200 -0.850 0.000 0.773 26 S HN 0.645 nan 8.310 nan 0.000 0.529 27 W N 2.166 123.150 121.300 -0.526 0.000 1.950 27 W HA 0.427 5.087 4.660 0.000 0.000 0.289 27 W C -2.232 173.651 176.519 -1.060 0.000 0.883 27 W CA -2.045 54.729 57.345 -0.952 0.000 2.031 27 W CB 1.099 30.192 29.460 -0.612 0.000 2.266 27 W HN 0.083 nan 8.180 nan 0.000 0.400 28 P HA -0.148 nan 4.420 nan 0.000 0.230 28 P C 0.826 177.985 177.300 -0.235 0.000 1.158 28 P CA 1.252 64.094 63.100 -0.430 0.000 0.769 28 P CB 0.043 31.545 31.700 -0.330 0.000 0.807 29 W N -0.106 121.214 121.300 0.033 0.000 2.770 29 W HA 0.285 4.945 4.660 -0.000 0.000 0.256 29 W C 0.764 177.336 176.519 0.089 0.000 1.291 29 W CA -0.422 56.945 57.345 0.036 0.000 1.396 29 W CB -1.551 27.934 29.460 0.043 0.000 1.114 29 W HN -0.135 nan 8.180 nan 0.000 0.637 30 Q N 2.959 122.777 119.800 0.029 0.000 2.271 30 Q HA 0.279 4.619 4.340 -0.000 0.000 0.273 30 Q C -0.176 175.960 176.000 0.227 0.000 1.051 30 Q CA -0.068 55.821 55.803 0.144 0.000 0.901 30 Q CB 0.888 29.623 28.738 -0.004 0.000 1.174 30 Q HN 0.253 nan 8.270 nan 0.000 0.385 31 V N 1.276 121.347 119.914 0.262 0.000 3.019 31 V HA 0.898 5.018 4.120 -0.000 0.000 0.317 31 V C -0.543 175.730 176.094 0.299 0.000 1.094 31 V CA -0.442 62.006 62.300 0.245 0.000 1.000 31 V CB 1.982 33.898 31.823 0.156 0.000 1.060 31 V HN 0.863 nan 8.190 nan 0.000 0.443 32 S N 2.769 118.565 115.700 0.159 0.000 2.454 32 S HA 0.752 5.222 4.470 -0.000 0.000 0.306 32 S C -0.683 173.857 174.600 -0.101 0.000 1.100 32 S CA -0.761 57.487 58.200 0.080 0.000 1.087 32 S CB 1.010 64.141 63.200 -0.114 0.000 1.019 32 S HN 0.829 nan 8.310 nan 0.000 0.480 33 L N 2.985 123.999 121.223 -0.348 0.000 2.275 33 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 33 L C 0.176 176.692 176.870 -0.590 0.000 1.046 33 L CA -0.459 54.067 54.840 -0.523 0.000 0.805 33 L CB 1.110 42.662 42.059 -0.846 0.000 1.193 33 L HN 0.688 nan 8.230 nan 0.000 0.426 34 Q N 1.844 121.562 119.800 -0.136 0.000 2.337 34 Q HA 0.266 4.606 4.340 -0.000 0.000 0.266 34 Q C -0.902 175.328 176.000 0.383 0.000 1.023 34 Q CA -1.000 54.876 55.803 0.123 0.000 0.829 34 Q CB 2.664 31.441 28.738 0.065 0.000 1.306 34 Q HN 0.619 nan 8.270 nan 0.000 0.449 35 D N 0.867 121.557 120.400 0.483 0.000 2.414 35 D HA -0.041 4.599 4.640 -0.000 0.000 0.259 35 D C 0.726 177.114 176.300 0.147 0.000 1.269 35 D CA -0.341 53.812 54.000 0.255 0.000 1.028 35 D CB 0.591 41.433 40.800 0.071 0.000 1.093 35 D HN 0.561 nan 8.370 nan 0.000 0.545 36 K N -1.729 118.711 120.400 0.066 0.000 2.362 36 K HA -0.128 4.192 4.320 -0.000 0.000 0.200 36 K C 1.434 178.059 176.600 0.042 0.000 1.046 36 K CA 1.450 57.761 56.287 0.041 0.000 0.952 36 K CB -0.630 31.876 32.500 0.009 0.000 0.753 36 K HN 0.516 nan 8.250 nan 0.000 0.466 37 T N -3.353 111.234 114.554 0.054 0.000 3.081 37 T HA 0.219 4.569 4.350 -0.000 0.000 0.255 37 T C 1.457 176.209 174.700 0.087 0.000 1.113 37 T CA 0.448 62.580 62.100 0.054 0.000 1.082 37 T CB 0.132 69.023 68.868 0.039 0.000 0.939 37 T HN 0.492 nan 8.240 nan 0.000 0.506 38 G N 0.872 109.743 108.800 0.118 0.000 2.163 38 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.213 38 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.213 38 G C -0.179 174.819 174.900 0.164 0.000 0.991 38 G CA -0.174 44.989 45.100 0.105 0.000 0.653 38 G HN 0.691 nan 8.290 nan 0.000 0.518 39 F N 4.087 124.078 119.950 0.070 0.000 2.445 39 F HA 0.550 5.077 4.527 0.001 0.000 0.359 39 F C 0.991 176.889 175.800 0.164 0.000 1.101 39 F CA -0.991 57.067 58.000 0.097 0.000 1.177 39 F CB 0.445 39.498 39.000 0.089 0.000 1.110 39 F HN 0.286 nan 8.300 nan 0.000 0.522 40 H N 7.640 126.505 119.070 -0.341 0.000 2.964 40 H HA -0.010 4.546 4.556 -0.000 0.000 0.328 40 H C -0.180 174.923 175.328 -0.376 0.000 1.030 40 H CA 0.915 56.745 56.048 -0.363 0.000 1.445 40 H CB 0.578 30.087 29.762 -0.423 0.000 1.449 40 H HN 0.864 nan 8.280 nan 0.000 0.581 41 F N 1.944 121.592 119.950 -0.504 0.000 2.880 41 F HA 0.403 4.930 4.527 0.000 0.000 0.346 41 F C -0.487 175.124 175.800 -0.315 0.000 1.054 41 F CA -0.676 57.193 58.000 -0.219 0.000 1.151 41 F CB 0.188 39.272 39.000 0.139 0.000 1.066 41 F HN 0.343 nan 8.300 nan 0.000 0.566 42 c N 0.428 118.393 118.600 -1.057 0.000 3.312 42 c HA 0.741 5.311 4.570 -0.000 0.000 0.332 42 c C 0.606 174.362 174.090 -0.556 0.000 1.340 42 c CA -0.552 55.422 56.329 -0.592 0.000 1.265 42 c CB 1.158 43.414 42.510 -0.423 0.000 1.563 42 c HN 0.701 nan 8.230 nan 0.000 0.471 43 G N -0.160 108.561 108.800 -0.133 0.000 2.557 43 G HA2 0.830 4.790 3.960 -0.000 0.000 0.302 43 G HA3 0.830 4.790 3.960 -0.000 0.000 0.302 43 G C -0.239 174.658 174.900 -0.004 0.000 1.311 43 G CA 0.208 45.343 45.100 0.058 0.000 1.030 43 G HN 1.491 nan 8.290 nan 0.000 0.509 44 G N -1.965 106.881 108.800 0.077 0.000 2.495 44 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 44 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 44 G C -1.439 173.551 174.900 0.151 0.000 1.397 44 G CA -0.286 44.861 45.100 0.079 0.000 0.790 44 G HN 0.922 nan 8.290 nan 0.000 0.486 45 S N -0.378 115.415 115.700 0.155 0.000 2.594 45 S HA 0.524 4.994 4.470 -0.000 0.000 0.296 45 S C -0.257 174.473 174.600 0.216 0.000 1.124 45 S CA -0.517 57.819 58.200 0.226 0.000 1.011 45 S CB 1.451 64.744 63.200 0.155 0.000 1.016 45 S HN 0.584 nan 8.310 nan 0.000 0.485 46 L N 3.643 125.036 121.223 0.284 0.000 2.455 46 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 46 L C 1.250 178.269 176.870 0.250 0.000 1.174 46 L CA 0.138 55.151 54.840 0.290 0.000 0.869 46 L CB 0.269 42.532 42.059 0.340 0.000 1.130 46 L HN 0.793 nan 8.230 nan 0.000 0.474 47 I N -0.770 119.944 120.570 0.240 0.000 4.139 47 I HA 0.332 4.502 4.170 -0.000 0.000 0.335 47 I C 0.012 176.261 176.117 0.220 0.000 1.327 47 I CA -0.249 61.148 61.300 0.161 0.000 1.112 47 I CB 0.316 38.361 38.000 0.076 0.000 1.058 47 I HN 0.753 nan 8.210 nan 0.000 0.396 48 N N -0.562 118.338 118.700 0.333 0.000 3.373 48 N HA 0.104 4.844 4.740 -0.000 0.000 0.275 48 N C -0.335 175.325 175.510 0.250 0.000 1.489 48 N CA -0.703 52.541 53.050 0.323 0.000 0.872 48 N CB 0.352 38.953 38.487 0.192 0.000 1.555 48 N HN -0.035 nan 8.380 nan 0.000 0.500 49 E N -0.911 119.174 120.200 -0.191 0.000 2.338 49 E HA 0.001 4.351 4.350 -0.000 0.000 0.197 49 E C 0.000 176.557 176.600 -0.072 0.000 1.007 49 E CA 0.754 56.920 56.400 -0.390 0.000 0.849 49 E CB -0.222 29.101 29.700 -0.629 0.000 0.774 49 E HN 0.393 nan 8.360 nan 0.000 0.506 50 N N -0.911 117.810 118.700 0.034 0.000 2.197 50 N HA 0.041 4.781 4.740 -0.000 0.000 0.201 50 N C -0.654 174.739 175.510 -0.196 0.000 1.148 50 N CA 0.254 53.260 53.050 -0.074 0.000 0.883 50 N CB 0.587 39.030 38.487 -0.073 0.000 1.012 50 N HN 0.049 nan 8.380 nan 0.000 0.507 51 W N 0.438 121.767 121.300 0.049 0.000 3.022 51 W HA 0.536 5.196 4.660 -0.000 0.000 0.335 51 W C -0.730 175.840 176.519 0.084 0.000 1.133 51 W CA -0.558 56.821 57.345 0.056 0.000 1.219 51 W CB 1.272 30.745 29.460 0.021 0.000 1.409 51 W HN -0.440 nan 8.180 nan 0.000 0.507 52 V N 3.280 123.385 119.914 0.319 0.000 2.604 52 V HA 0.589 4.709 4.120 -0.000 0.000 0.305 52 V C -0.892 175.330 176.094 0.213 0.000 1.043 52 V CA -1.170 61.267 62.300 0.228 0.000 0.888 52 V CB 1.864 33.782 31.823 0.157 0.000 0.995 52 V HN 0.333 nan 8.190 nan 0.000 0.429 53 V N 4.231 124.235 119.914 0.150 0.000 2.513 53 V HA 0.828 4.948 4.120 -0.000 0.000 0.299 53 V C -0.020 176.114 176.094 0.067 0.000 1.035 53 V CA 0.411 62.773 62.300 0.103 0.000 0.889 53 V CB 2.036 33.896 31.823 0.062 0.000 0.988 53 V HN 1.096 nan 8.190 nan 0.000 0.440 54 T N 4.325 118.905 114.554 0.043 0.000 2.654 54 T HA 0.769 5.119 4.350 -0.000 0.000 0.289 54 T C -0.677 174.002 174.700 -0.034 0.000 1.062 54 T CA 0.119 62.218 62.100 -0.001 0.000 1.041 54 T CB 1.652 70.509 68.868 -0.018 0.000 1.417 54 T HN 1.172 nan 8.240 nan 0.000 0.510 55 A N 0.524 123.282 122.820 -0.103 0.000 2.327 55 A HA 0.719 5.039 4.320 -0.000 0.000 0.283 55 A C 1.462 178.898 177.584 -0.246 0.000 1.127 55 A CA 0.229 52.170 52.037 -0.159 0.000 0.810 55 A CB 0.296 19.128 19.000 -0.280 0.000 1.066 55 A HN 1.171 nan 8.150 nan 0.000 0.492 56 A N 1.241 123.899 122.820 -0.270 0.000 1.972 56 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 56 A C 1.774 179.050 177.584 -0.513 0.000 1.169 56 A CA 1.771 53.536 52.037 -0.455 0.000 0.635 56 A CB -0.995 17.530 19.000 -0.791 0.000 0.810 56 A HN 1.087 nan 8.150 nan 0.000 0.446 57 H N -1.731 117.119 119.070 -0.367 0.000 2.545 57 H HA -0.063 4.492 4.556 -0.000 0.000 0.282 57 H C 1.717 177.042 175.328 -0.005 0.000 1.020 57 H CA 1.284 57.261 56.048 -0.119 0.000 1.243 57 H CB -0.871 28.939 29.762 0.081 0.000 1.377 57 H HN 0.418 nan 8.280 nan 0.000 0.581 58 c N 1.060 119.413 118.600 -0.411 0.000 2.437 58 c HA 0.112 4.682 4.570 -0.000 0.000 0.283 58 c C 2.033 176.151 174.090 0.047 0.000 1.424 58 c CA 0.933 57.206 56.329 -0.092 0.000 1.782 58 c CB -1.215 41.269 42.510 -0.043 0.000 1.833 58 c HN 0.923 nan 8.230 nan 0.000 0.532 59 G N 0.812 109.594 108.800 -0.030 0.000 2.273 59 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.280 59 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.280 59 G C 0.058 174.944 174.900 -0.023 0.000 1.047 59 G CA 0.325 45.405 45.100 -0.034 0.000 0.869 59 G HN 0.429 nan 8.290 nan 0.000 0.502 60 V N 0.804 120.749 119.914 0.053 0.000 2.740 60 V HA 0.567 4.687 4.120 -0.000 0.000 0.303 60 V C 1.187 177.300 176.094 0.032 0.000 1.054 60 V CA 0.838 63.205 62.300 0.112 0.000 1.106 60 V CB 1.148 33.062 31.823 0.151 0.000 0.957 60 V HN 0.980 nan 8.190 nan 0.000 0.486 61 T N -0.644 113.927 114.554 0.027 0.000 2.864 61 T HA 0.328 4.678 4.350 -0.000 0.000 0.289 61 T C 0.861 175.566 174.700 0.007 0.000 1.082 61 T CA 0.102 62.199 62.100 -0.006 0.000 1.009 61 T CB 1.585 70.434 68.868 -0.033 0.000 1.234 61 T HN 0.751 nan 8.240 nan 0.000 0.526 62 T N -1.458 113.087 114.554 -0.015 0.000 3.163 62 T HA 0.028 4.378 4.350 -0.000 0.000 0.260 62 T C 1.724 176.421 174.700 -0.004 0.000 1.156 62 T CA 0.793 62.885 62.100 -0.014 0.000 1.072 62 T CB -0.745 68.103 68.868 -0.034 0.000 0.937 62 T HN 0.771 nan 8.240 nan 0.000 0.528 63 S N -0.138 115.562 115.700 0.000 0.000 2.548 63 S HA 0.135 4.605 4.470 -0.000 0.000 0.215 63 S C 0.231 174.852 174.600 0.035 0.000 0.976 63 S CA -0.581 57.623 58.200 0.006 0.000 0.908 63 S CB -0.099 63.095 63.200 -0.009 0.000 0.781 63 S HN 0.385 nan 8.310 nan 0.000 0.519 64 D N 1.433 121.872 120.400 0.066 0.000 2.354 64 D HA 0.505 5.145 4.640 -0.000 0.000 0.247 64 D C -0.545 175.814 176.300 0.098 0.000 1.138 64 D CA -0.168 53.918 54.000 0.143 0.000 0.958 64 D CB 1.726 42.688 40.800 0.270 0.000 1.144 64 D HN 0.052 nan 8.370 nan 0.000 0.458 65 V N 1.097 121.069 119.914 0.096 0.000 2.656 65 V HA 0.234 4.354 4.120 -0.000 0.000 0.307 65 V C -0.041 176.065 176.094 0.019 0.000 1.051 65 V CA -0.896 61.431 62.300 0.045 0.000 0.893 65 V CB 2.246 34.091 31.823 0.036 0.000 0.999 65 V HN 0.231 nan 8.190 nan 0.000 0.426 66 V N 5.200 125.122 119.914 0.014 0.000 2.406 66 V HA 0.363 4.483 4.120 -0.000 0.000 0.272 66 V C -0.106 175.996 176.094 0.014 0.000 1.043 66 V CA -0.325 61.981 62.300 0.010 0.000 0.915 66 V CB 1.628 33.471 31.823 0.032 0.000 0.988 66 V HN 0.614 nan 8.190 nan 0.000 0.466 67 V N 4.932 124.847 119.914 0.002 0.000 2.370 67 V HA 0.780 4.900 4.120 -0.000 0.000 0.283 67 V C 0.376 176.496 176.094 0.043 0.000 1.023 67 V CA -0.426 61.873 62.300 -0.001 0.000 0.857 67 V CB 1.355 33.140 31.823 -0.063 0.000 0.985 67 V HN 0.960 nan 8.190 nan 0.000 0.443 68 A N 3.264 126.124 122.820 0.066 0.000 2.340 68 A HA 0.829 5.149 4.320 -0.000 0.000 0.331 68 A C 1.009 178.648 177.584 0.091 0.000 1.140 68 A CA 0.033 52.131 52.037 0.102 0.000 0.801 68 A CB 1.332 20.405 19.000 0.121 0.000 1.234 68 A HN 2.001 nan 8.150 nan 0.000 0.469 69 G N 0.148 109.012 108.800 0.106 0.000 2.157 69 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 69 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 69 G C 0.120 175.098 174.900 0.130 0.000 0.979 69 G CA 0.556 45.710 45.100 0.091 0.000 0.650 69 G HN 1.054 nan 8.290 nan 0.000 0.529 70 E N -0.950 119.362 120.200 0.186 0.000 2.313 70 E HA 0.671 5.021 4.350 -0.000 0.000 0.272 70 E C 0.689 177.561 176.600 0.453 0.000 1.038 70 E CA -0.809 55.725 56.400 0.224 0.000 0.863 70 E CB 0.477 30.210 29.700 0.055 0.000 1.060 70 E HN 0.227 nan 8.360 nan 0.000 0.402 71 F N 2.495 122.591 119.950 0.243 0.000 2.362 71 F HA 0.251 4.779 4.527 0.001 0.000 0.264 71 F C 0.015 176.019 175.800 0.340 0.000 0.905 71 F CA -0.058 58.097 58.000 0.260 0.000 1.142 71 F CB 0.434 39.494 39.000 0.101 0.000 1.250 71 F HN 0.418 nan 8.300 nan 0.000 0.771 72 D N 1.149 121.515 120.400 -0.057 0.000 2.373 72 D HA 0.179 4.819 4.640 -0.000 0.000 0.227 72 D C 0.501 176.736 176.300 -0.109 0.000 1.091 72 D CA 0.017 53.910 54.000 -0.178 0.000 0.840 72 D CB 1.531 42.295 40.800 -0.059 0.000 1.060 72 D HN 0.424 nan 8.370 nan 0.000 0.502 73 Q N 1.949 121.626 119.800 -0.205 0.000 2.364 73 Q HA -0.032 4.308 4.340 -0.000 0.000 0.209 73 Q C 1.610 177.509 176.000 -0.169 0.000 0.977 73 Q CA 1.079 56.707 55.803 -0.291 0.000 0.885 73 Q CB 0.281 28.750 28.738 -0.448 0.000 0.941 73 Q HN 0.559 nan 8.270 nan 0.000 0.464 74 G N 0.040 108.773 108.800 -0.113 0.000 3.042 74 G HA2 0.003 3.963 3.960 -0.000 0.000 0.212 74 G HA3 0.003 3.963 3.960 -0.000 0.000 0.212 74 G C 0.286 175.161 174.900 -0.040 0.000 1.166 74 G CA -0.190 44.868 45.100 -0.070 0.000 0.767 74 G HN 0.168 nan 8.290 nan 0.000 0.546 75 S N -0.056 115.627 115.700 -0.028 0.000 2.610 75 S HA 0.435 4.905 4.470 -0.000 0.000 0.273 75 S C 1.292 175.889 174.600 -0.005 0.000 1.274 75 S CA 0.256 58.456 58.200 0.000 0.000 1.023 75 S CB 1.386 64.608 63.200 0.037 0.000 0.962 75 S HN 0.311 nan 8.310 nan 0.000 0.523 76 S N 1.111 116.813 115.700 0.003 0.000 2.701 76 S HA 0.137 4.607 4.470 -0.000 0.000 0.242 76 S C 0.789 175.394 174.600 0.008 0.000 1.025 76 S CA 0.192 58.392 58.200 0.000 0.000 1.016 76 S CB -0.017 63.181 63.200 -0.003 0.000 0.977 76 S HN 0.748 nan 8.310 nan 0.000 0.546 77 S N 0.347 116.058 115.700 0.018 0.000 2.554 77 S HA 0.323 4.793 4.470 -0.000 0.000 0.226 77 S C -0.010 174.606 174.600 0.027 0.000 0.980 77 S CA -0.612 57.600 58.200 0.020 0.000 0.939 77 S CB -0.148 63.064 63.200 0.020 0.000 0.832 77 S HN 0.520 nan 8.310 nan 0.000 0.486 78 E N 1.603 121.823 120.200 0.035 0.000 2.283 78 E HA 0.299 4.649 4.350 -0.000 0.000 0.271 78 E C -0.707 175.912 176.600 0.032 0.000 1.031 78 E CA -0.621 55.805 56.400 0.044 0.000 0.868 78 E CB 0.819 30.563 29.700 0.073 0.000 1.094 78 E HN 0.231 nan 8.360 nan 0.000 0.401 79 K N 3.052 123.471 120.400 0.032 0.000 2.150 79 K HA 0.214 4.534 4.320 -0.000 0.000 0.261 79 K C -0.006 176.615 176.600 0.035 0.000 1.127 79 K CA -0.026 56.278 56.287 0.028 0.000 0.989 79 K CB -0.533 31.982 32.500 0.024 0.000 1.475 79 K HN 0.412 nan 8.250 nan 0.000 0.391 80 I N -1.424 119.165 120.570 0.031 0.000 2.822 80 I HA 0.363 4.533 4.170 -0.000 0.000 0.312 80 I C -0.754 175.382 176.117 0.030 0.000 1.011 80 I CA -1.137 60.183 61.300 0.033 0.000 1.105 80 I CB 1.585 39.596 38.000 0.018 0.000 1.291 80 I HN 0.272 nan 8.210 nan 0.000 0.474 81 Q N 2.938 122.760 119.800 0.037 0.000 2.340 81 Q HA 0.477 4.817 4.340 -0.000 0.000 0.268 81 Q C -1.422 174.595 176.000 0.027 0.000 1.031 81 Q CA -0.855 54.970 55.803 0.037 0.000 0.804 81 Q CB 2.765 31.537 28.738 0.057 0.000 1.286 81 Q HN 0.507 nan 8.270 nan 0.000 0.448 82 K N 3.205 123.616 120.400 0.019 0.000 2.389 82 K HA 0.416 4.736 4.320 -0.000 0.000 0.261 82 K C -1.009 175.600 176.600 0.015 0.000 1.014 82 K CA -0.255 56.039 56.287 0.012 0.000 0.920 82 K CB 0.839 33.342 32.500 0.005 0.000 1.149 82 K HN 0.387 nan 8.250 nan 0.000 0.444 83 L N 3.447 124.681 121.223 0.018 0.000 2.282 83 L HA 0.387 4.727 4.340 -0.000 0.000 0.288 83 L C 0.112 176.985 176.870 0.006 0.000 1.033 83 L CA -0.852 53.996 54.840 0.013 0.000 0.807 83 L CB 1.123 43.196 42.059 0.024 0.000 1.209 83 L HN 0.335 nan 8.230 nan 0.000 0.423 84 K N 3.192 123.590 120.400 -0.003 0.000 2.202 84 K HA 0.489 4.809 4.320 -0.000 0.000 0.264 84 K C -0.614 175.973 176.600 -0.021 0.000 1.010 84 K CA -0.303 55.980 56.287 -0.008 0.000 0.940 84 K CB 1.170 33.663 32.500 -0.012 0.000 0.983 84 K HN 0.433 nan 8.250 nan 0.000 0.475 85 I N 2.084 122.643 120.570 -0.019 0.000 2.321 85 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 85 I C 0.777 176.864 176.117 -0.049 0.000 0.998 85 I CA -0.161 61.119 61.300 -0.033 0.000 1.227 85 I CB 1.723 39.718 38.000 -0.008 0.000 1.368 85 I HN 0.783 nan 8.210 nan 0.000 0.466 86 A N 6.410 129.184 122.820 -0.077 0.000 1.911 86 A HA 0.202 4.522 4.320 -0.000 0.000 0.212 86 A C 0.783 178.319 177.584 -0.080 0.000 1.189 86 A CA 0.941 52.934 52.037 -0.074 0.000 0.639 86 A CB 0.237 19.184 19.000 -0.087 0.000 0.839 86 A HN 0.679 nan 8.150 nan 0.000 0.449 87 K N -0.853 119.493 120.400 -0.091 0.000 2.527 87 K HA 0.577 4.897 4.320 -0.000 0.000 0.260 87 K C -1.853 174.681 176.600 -0.110 0.000 0.937 87 K CA -0.586 55.615 56.287 -0.142 0.000 0.826 87 K CB 2.877 35.275 32.500 -0.171 0.000 1.359 87 K HN -0.037 nan 8.250 nan 0.000 0.434 88 V N 2.873 122.670 119.914 -0.195 0.000 2.417 88 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 88 V C -1.096 174.869 176.094 -0.214 0.000 1.024 88 V CA -0.637 61.617 62.300 -0.077 0.000 0.861 88 V CB 0.730 32.527 31.823 -0.043 0.000 0.985 88 V HN 0.571 nan 8.190 nan 0.000 0.436 89 F N 3.647 123.660 119.950 0.105 0.000 2.363 89 F HA 0.436 4.963 4.527 0.000 0.000 0.366 89 F C 0.415 176.264 175.800 0.080 0.000 1.083 89 F CA -0.626 57.444 58.000 0.116 0.000 1.176 89 F CB 1.115 40.231 39.000 0.194 0.000 1.432 89 F HN 0.329 nan 8.300 nan 0.000 0.482 90 K N 2.562 123.049 120.400 0.146 0.000 2.297 90 K HA 0.097 4.417 4.320 -0.000 0.000 0.286 90 K C 0.371 177.042 176.600 0.119 0.000 1.053 90 K CA -0.484 55.856 56.287 0.088 0.000 0.940 90 K CB 0.476 32.995 32.500 0.032 0.000 1.019 90 K HN 0.406 nan 8.250 nan 0.000 0.475 91 N N 2.402 121.168 118.700 0.110 0.000 2.411 91 N HA -0.097 4.643 4.740 -0.000 0.000 0.265 91 N C 0.647 176.241 175.510 0.139 0.000 1.266 91 N CA 0.446 53.570 53.050 0.123 0.000 0.889 91 N CB 0.888 39.442 38.487 0.112 0.000 1.069 91 N HN 0.705 nan 8.380 nan 0.000 0.476 92 S N 3.332 119.104 115.700 0.119 0.000 2.507 92 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 92 S C 1.085 175.750 174.600 0.108 0.000 0.988 92 S CA 0.775 59.041 58.200 0.109 0.000 0.944 92 S CB 0.001 63.251 63.200 0.083 0.000 0.762 92 S HN 0.628 nan 8.310 nan 0.000 0.526 93 K N 0.134 120.601 120.400 0.111 0.000 2.444 93 K HA 0.134 4.454 4.320 -0.000 0.000 0.193 93 K C -0.047 176.626 176.600 0.121 0.000 1.024 93 K CA -0.324 56.017 56.287 0.091 0.000 1.077 93 K CB -0.092 32.450 32.500 0.071 0.000 0.833 93 K HN 0.506 nan 8.250 nan 0.000 0.517 94 Y N 2.820 123.146 120.300 0.045 0.000 2.810 94 Y HA -0.106 4.444 4.550 -0.001 0.000 0.332 94 Y C 0.058 175.983 175.900 0.042 0.000 1.243 94 Y CA -0.260 57.870 58.100 0.049 0.000 1.537 94 Y CB 0.139 38.635 38.460 0.060 0.000 1.265 94 Y HN -0.020 nan 8.280 nan 0.000 0.572 95 N N 3.794 122.147 118.700 -0.578 0.000 2.444 95 N HA 0.109 4.849 4.740 -0.000 0.000 0.262 95 N C 0.055 175.092 175.510 -0.788 0.000 0.974 95 N CA -0.008 52.759 53.050 -0.472 0.000 0.933 95 N CB 1.472 39.819 38.487 -0.234 0.000 1.137 95 N HN 0.779 nan 8.380 nan 0.000 0.498 96 S N 2.664 118.039 115.700 -0.541 0.000 2.419 96 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 96 S C 1.547 176.043 174.600 -0.174 0.000 1.016 96 S CA 0.594 58.603 58.200 -0.318 0.000 0.974 96 S CB 0.071 63.229 63.200 -0.071 0.000 0.786 96 S HN 0.606 nan 8.310 nan 0.000 0.492 97 L N 1.592 122.720 121.223 -0.157 0.000 2.200 97 L HA 0.106 4.446 4.340 -0.000 0.000 0.200 97 L C 2.365 179.184 176.870 -0.085 0.000 1.072 97 L CA 1.842 56.629 54.840 -0.088 0.000 0.787 97 L CB -0.989 41.030 42.059 -0.066 0.000 0.957 97 L HN 0.373 nan 8.230 nan 0.000 0.459 98 T N -3.480 111.007 114.554 -0.113 0.000 3.065 98 T HA 0.128 4.478 4.350 -0.000 0.000 0.252 98 T C 1.061 175.720 174.700 -0.069 0.000 1.099 98 T CA 0.439 62.492 62.100 -0.077 0.000 1.063 98 T CB -0.063 68.766 68.868 -0.064 0.000 0.948 98 T HN 0.194 nan 8.240 nan 0.000 0.506 99 I N -0.125 120.368 120.570 -0.128 0.000 5.636 99 I HA -0.193 3.977 4.170 -0.000 0.000 0.161 99 I C 0.131 176.275 176.117 0.045 0.000 1.815 99 I CA -0.071 61.212 61.300 -0.028 0.000 2.037 99 I CB -3.371 34.671 38.000 0.069 0.000 3.369 99 I HN 0.417 nan 8.210 nan 0.000 0.170 100 N N 3.094 121.777 118.700 -0.029 0.000 2.482 100 N HA 0.175 4.915 4.740 -0.000 0.000 0.260 100 N C 0.780 176.355 175.510 0.108 0.000 1.236 100 N CA 0.683 53.753 53.050 0.034 0.000 0.938 100 N CB 0.294 38.781 38.487 -0.000 0.000 1.128 100 N HN 0.249 nan 8.380 nan 0.000 0.448 101 N N 0.627 119.411 118.700 0.140 0.000 2.756 101 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 101 N C -1.324 174.353 175.510 0.278 0.000 1.062 101 N CA 0.427 53.580 53.050 0.171 0.000 0.696 101 N CB -1.231 37.342 38.487 0.143 0.000 0.946 101 N HN 0.627 nan 8.380 nan 0.000 0.548 102 D N 1.268 121.830 120.400 0.271 0.000 2.608 102 D HA 0.399 5.039 4.640 -0.000 0.000 0.224 102 D C -0.004 176.347 176.300 0.085 0.000 1.123 102 D CA 0.081 54.235 54.000 0.257 0.000 1.030 102 D CB -0.234 40.761 40.800 0.324 0.000 1.093 102 D HN 0.503 nan 8.370 nan 0.000 0.497 103 I N 0.773 121.364 120.570 0.036 0.000 2.752 103 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 103 I C -1.267 174.851 176.117 0.003 0.000 1.219 103 I CA -0.313 60.996 61.300 0.015 0.000 1.030 103 I CB 2.192 40.217 38.000 0.041 0.000 1.259 103 I HN -0.076 nan 8.210 nan 0.000 0.423 104 T N 7.096 121.658 114.554 0.013 0.000 2.916 104 T HA 0.534 4.884 4.350 -0.000 0.000 0.298 104 T C -0.904 173.869 174.700 0.122 0.000 1.031 104 T CA -0.430 61.706 62.100 0.060 0.000 0.993 104 T CB 1.728 70.605 68.868 0.015 0.000 1.045 104 T HN 0.329 nan 8.240 nan 0.000 0.454 105 L N 3.317 124.674 121.223 0.224 0.000 2.309 105 L HA 0.624 4.964 4.340 -0.000 0.000 0.282 105 L C -0.739 176.382 176.870 0.417 0.000 1.036 105 L CA -0.914 54.126 54.840 0.333 0.000 0.806 105 L CB 1.167 43.451 42.059 0.374 0.000 1.220 105 L HN 0.388 nan 8.230 nan 0.000 0.429 106 L N 3.871 125.302 121.223 0.347 0.000 2.298 106 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 106 L C -0.188 176.679 176.870 -0.005 0.000 1.013 106 L CA -0.526 54.428 54.840 0.191 0.000 0.824 106 L CB 1.474 43.596 42.059 0.105 0.000 1.221 106 L HN 0.507 nan 8.230 nan 0.000 0.418 107 K N 4.688 124.925 120.400 -0.272 0.000 2.262 107 K HA 0.485 4.805 4.320 -0.000 0.000 0.282 107 K C -0.616 175.735 176.600 -0.414 0.000 1.066 107 K CA -0.560 55.197 56.287 -0.883 0.000 0.901 107 K CB 0.792 32.677 32.500 -1.026 0.000 1.089 107 K HN 0.547 nan 8.250 nan 0.000 0.476 108 L N 3.227 124.227 121.223 -0.371 0.000 2.439 108 L HA 0.057 4.397 4.340 -0.000 0.000 0.269 108 L C 1.494 178.265 176.870 -0.165 0.000 1.179 108 L CA -0.304 54.424 54.840 -0.186 0.000 0.828 108 L CB 1.347 43.333 42.059 -0.121 0.000 1.106 108 L HN 0.802 nan 8.230 nan 0.000 0.467 109 S N -0.002 115.639 115.700 -0.099 0.000 2.368 109 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 109 S C 0.676 175.237 174.600 -0.065 0.000 1.029 109 S CA 1.470 59.625 58.200 -0.074 0.000 0.988 109 S CB -0.082 63.090 63.200 -0.047 0.000 0.838 109 S HN 0.887 nan 8.310 nan 0.000 0.462 110 T N -0.655 113.866 114.554 -0.055 0.000 2.893 110 T HA 0.780 5.130 4.350 -0.000 0.000 0.293 110 T C -0.596 174.077 174.700 -0.044 0.000 1.027 110 T CA -0.817 61.257 62.100 -0.043 0.000 0.988 110 T CB 1.901 70.753 68.868 -0.025 0.000 1.043 110 T HN 0.183 nan 8.240 nan 0.000 0.461 111 A N 2.193 124.982 122.820 -0.051 0.000 2.445 111 A HA 0.675 4.995 4.320 -0.000 0.000 0.242 111 A C 0.974 178.540 177.584 -0.029 0.000 1.075 111 A CA -0.230 51.771 52.037 -0.060 0.000 0.777 111 A CB -0.581 18.368 19.000 -0.086 0.000 1.013 111 A HN 1.605 nan 8.150 nan 0.000 0.493 112 A N 1.888 124.702 122.820 -0.010 0.000 2.462 112 A HA 0.462 4.782 4.320 -0.000 0.000 0.243 112 A C 0.767 178.372 177.584 0.034 0.000 1.076 112 A CA 0.489 52.573 52.037 0.079 0.000 0.773 112 A CB 0.020 19.164 19.000 0.240 0.000 1.010 112 A HN 1.343 nan 8.150 nan 0.000 0.493 113 S N 2.316 118.083 115.700 0.111 0.000 2.399 113 S HA 0.526 4.996 4.470 -0.000 0.000 0.301 113 S C -0.479 174.294 174.600 0.288 0.000 1.093 113 S CA -0.564 57.706 58.200 0.116 0.000 1.077 113 S CB -0.640 62.607 63.200 0.079 0.000 0.980 113 S HN 0.369 nan 8.310 nan 0.000 0.494 114 F N 3.639 123.615 119.950 0.043 0.000 2.459 114 F HA 0.482 5.009 4.527 -0.000 0.000 0.346 114 F C 1.321 177.142 175.800 0.034 0.000 1.128 114 F CA -0.741 57.288 58.000 0.048 0.000 1.268 114 F CB 1.028 40.063 39.000 0.058 0.000 1.161 114 F HN 0.730 nan 8.300 nan 0.000 0.583 115 S N 1.675 117.467 115.700 0.152 0.000 2.873 115 S HA 0.269 4.739 4.470 -0.000 0.000 0.303 115 S C 0.337 174.937 174.600 -0.000 0.000 1.222 115 S CA -0.770 57.471 58.200 0.068 0.000 0.923 115 S CB 1.421 64.655 63.200 0.058 0.000 1.286 115 S HN 0.499 nan 8.310 nan 0.000 0.571 116 Q N 0.577 120.367 119.800 -0.017 0.000 2.170 116 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 116 Q C 1.659 177.605 176.000 -0.091 0.000 0.976 116 Q CA 1.967 57.738 55.803 -0.054 0.000 0.858 116 Q CB -0.450 28.256 28.738 -0.053 0.000 0.907 116 Q HN 0.930 nan 8.270 nan 0.000 0.433 117 T N -3.660 110.849 114.554 -0.074 0.000 3.069 117 T HA 0.263 4.612 4.350 -0.000 0.000 0.252 117 T C 0.342 174.988 174.700 -0.091 0.000 1.053 117 T CA -0.241 61.805 62.100 -0.091 0.000 0.964 117 T CB 0.464 69.304 68.868 -0.048 0.000 1.005 117 T HN -0.133 nan 8.240 nan 0.000 0.532 118 V N 2.425 122.281 119.914 -0.097 0.000 2.524 118 V HA 0.760 4.880 4.120 -0.000 0.000 0.297 118 V C -0.512 175.318 176.094 -0.440 0.000 1.035 118 V CA -0.382 61.843 62.300 -0.124 0.000 0.867 118 V CB 1.359 33.207 31.823 0.043 0.000 1.004 118 V HN 0.726 nan 8.190 nan 0.000 0.426 119 S N 3.519 118.832 115.700 -0.645 0.000 2.655 119 S HA 0.907 5.377 4.470 -0.000 0.000 0.266 119 S C -0.706 173.608 174.600 -0.477 0.000 1.149 119 S CA -0.259 57.255 58.200 -1.142 0.000 0.818 119 S CB 1.690 64.582 63.200 -0.513 0.000 1.130 119 S HN 1.494 nan 8.310 nan 0.000 0.476 120 A N 0.345 123.032 122.820 -0.222 0.000 2.295 120 A HA 0.825 5.145 4.320 -0.000 0.000 0.318 120 A C -0.027 177.643 177.584 0.144 0.000 1.134 120 A CA -0.721 51.400 52.037 0.140 0.000 0.827 120 A CB 1.154 20.308 19.000 0.256 0.000 1.136 120 A HN 1.470 nan 8.150 nan 0.000 0.493 121 V N 1.226 121.082 119.914 -0.096 0.000 2.785 121 V HA 0.314 4.434 4.120 -0.000 0.000 0.300 121 V C 0.302 176.201 176.094 -0.326 0.000 1.062 121 V CA -0.562 61.344 62.300 -0.656 0.000 1.029 121 V CB 0.854 31.955 31.823 -1.203 0.000 1.024 121 V HN 1.033 nan 8.190 nan 0.000 0.477 122 C N 5.836 124.940 119.300 -0.326 0.000 2.604 122 C HA 0.464 4.924 4.460 -0.000 0.000 0.396 122 C C 0.226 175.117 174.990 -0.165 0.000 1.282 122 C CA -0.771 58.147 59.018 -0.167 0.000 2.292 122 C CB -0.157 27.520 27.740 -0.105 0.000 2.633 122 C HN 0.719 nan 8.230 nan 0.000 0.620 123 L N 3.700 124.866 121.223 -0.094 0.000 2.325 123 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 123 L C -1.574 175.283 176.870 -0.022 0.000 1.023 123 L CA -1.112 53.683 54.840 -0.075 0.000 0.811 123 L CB 1.155 43.174 42.059 -0.066 0.000 1.249 123 L HN 0.599 nan 8.230 nan 0.000 0.431 124 P HA 0.207 nan 4.420 nan 0.000 0.278 124 P C -0.751 176.585 177.300 0.059 0.000 1.266 124 P CA -0.464 62.699 63.100 0.105 0.000 0.807 124 P CB 1.483 33.316 31.700 0.222 0.000 1.094 125 S N -0.899 114.836 115.700 0.058 0.000 2.652 125 S HA 0.436 4.906 4.470 -0.000 0.000 0.270 125 S C 1.343 175.964 174.600 0.034 0.000 1.243 125 S CA -0.045 58.168 58.200 0.023 0.000 0.999 125 S CB 0.571 63.772 63.200 0.001 0.000 0.973 125 S HN 0.529 nan 8.310 nan 0.000 0.544 126 A N 2.350 125.178 122.820 0.014 0.000 2.067 126 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 126 A C 1.960 179.550 177.584 0.011 0.000 1.158 126 A CA 1.595 53.642 52.037 0.017 0.000 0.661 126 A CB -0.793 18.210 19.000 0.005 0.000 0.801 126 A HN 0.790 nan 8.150 nan 0.000 0.452 127 S N 0.503 116.199 115.700 -0.006 0.000 2.575 127 S HA 0.065 4.535 4.470 -0.000 0.000 0.215 127 S C -0.187 174.379 174.600 -0.058 0.000 0.966 127 S CA -0.359 57.826 58.200 -0.025 0.000 0.911 127 S CB -0.160 63.023 63.200 -0.029 0.000 0.780 127 S HN 0.516 nan 8.310 nan 0.000 0.514 128 D N 2.642 123.002 120.400 -0.066 0.000 2.372 128 D HA 0.257 4.896 4.640 -0.000 0.000 0.243 128 D C -0.363 175.766 176.300 -0.286 0.000 1.121 128 D CA 0.158 54.031 54.000 -0.212 0.000 0.898 128 D CB 0.710 41.384 40.800 -0.211 0.000 1.202 128 D HN 0.134 nan 8.370 nan 0.000 0.428 129 D N 0.410 120.531 120.400 -0.464 0.000 2.408 129 D HA 0.294 4.934 4.640 -0.000 0.000 0.243 129 D C -1.312 174.616 176.300 -0.619 0.000 1.075 129 D CA -0.542 53.246 54.000 -0.353 0.000 0.832 129 D CB 0.394 41.081 40.800 -0.188 0.000 1.162 129 D HN 0.081 nan 8.370 nan 0.000 0.515 130 F N 2.928 122.873 119.950 -0.009 0.000 2.359 130 F HA 0.519 5.046 4.527 0.000 0.000 0.369 130 F C 0.751 176.547 175.800 -0.005 0.000 1.084 130 F CA -0.987 57.008 58.000 -0.008 0.000 1.096 130 F CB 1.292 40.286 39.000 -0.011 0.000 1.335 130 F HN 0.367 nan 8.300 nan 0.000 0.457 131 A N 2.189 125.056 122.820 0.079 0.000 2.483 131 A HA 0.594 4.914 4.320 -0.000 0.000 0.238 131 A C 0.528 178.151 177.584 0.065 0.000 1.070 131 A CA -0.201 51.867 52.037 0.051 0.000 0.770 131 A CB 0.046 19.058 19.000 0.019 0.000 1.008 131 A HN 0.882 nan 8.150 nan 0.000 0.497 132 A N 0.751 123.598 122.820 0.044 0.000 2.565 132 A HA 0.462 4.782 4.320 -0.000 0.000 0.237 132 A C 1.656 179.259 177.584 0.032 0.000 1.053 132 A CA 0.956 53.015 52.037 0.036 0.000 0.755 132 A CB -0.751 18.264 19.000 0.025 0.000 0.980 132 A HN 2.774 nan 8.150 nan 0.000 0.506 133 G N 1.735 110.553 108.800 0.030 0.000 2.217 133 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.246 133 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.246 133 G C 0.486 175.405 174.900 0.032 0.000 0.990 133 G CA 0.396 45.512 45.100 0.026 0.000 0.627 133 G HN 1.284 nan 8.290 nan 0.000 0.522 134 T N 2.445 117.027 114.554 0.046 0.000 2.928 134 T HA 0.425 4.775 4.350 -0.000 0.000 0.305 134 T C 0.619 175.344 174.700 0.043 0.000 1.035 134 T CA 1.029 63.163 62.100 0.056 0.000 1.145 134 T CB 1.052 69.976 68.868 0.094 0.000 0.963 134 T HN 0.247 nan 8.240 nan 0.000 0.545 135 T N 4.113 118.691 114.554 0.040 0.000 2.729 135 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 135 T C 0.307 175.025 174.700 0.031 0.000 0.928 135 T CA -0.520 61.598 62.100 0.031 0.000 1.045 135 T CB -0.197 68.690 68.868 0.033 0.000 0.902 135 T HN 0.685 nan 8.240 nan 0.000 0.500 136 C N 2.902 122.207 119.300 0.008 0.000 2.803 136 C HA 0.862 5.322 4.460 -0.000 0.000 0.389 136 C C -0.002 174.967 174.990 -0.034 0.000 1.433 136 C CA -0.675 58.335 59.018 -0.013 0.000 1.714 136 C CB 1.633 29.344 27.740 -0.049 0.000 2.106 136 C HN 0.593 nan 8.230 nan 0.000 0.480 137 V N 0.494 120.359 119.914 -0.082 0.000 2.709 137 V HA 0.684 4.804 4.120 -0.000 0.000 0.308 137 V C -0.206 175.740 176.094 -0.248 0.000 1.062 137 V CA -0.137 62.065 62.300 -0.163 0.000 0.901 137 V CB 1.888 33.581 31.823 -0.217 0.000 1.003 137 V HN 0.963 nan 8.190 nan 0.000 0.425 138 T N 2.585 116.989 114.554 -0.249 0.000 2.887 138 T HA 0.807 5.157 4.350 -0.000 0.000 0.288 138 T C -0.447 174.048 174.700 -0.340 0.000 1.021 138 T CA -0.077 61.872 62.100 -0.252 0.000 1.000 138 T CB 1.606 70.387 68.868 -0.145 0.000 1.034 138 T HN 1.048 nan 8.240 nan 0.000 0.467 139 T N 0.210 114.550 114.554 -0.357 0.000 2.896 139 T HA 0.919 5.269 4.350 -0.000 0.000 0.297 139 T C -0.002 174.517 174.700 -0.302 0.000 1.108 139 T CA -0.276 61.571 62.100 -0.422 0.000 1.004 139 T CB 1.640 70.105 68.868 -0.671 0.000 1.159 139 T HN 1.221 nan 8.240 nan 0.000 0.499 140 G N -0.331 108.238 108.800 -0.385 0.000 0.000 140 G HA2 0.323 4.283 3.960 -0.000 0.000 0.000 140 G HA3 0.323 4.283 3.960 -0.000 0.000 0.000 140 G C -1.322 173.332 174.900 -0.411 0.000 0.000 140 G CA -0.822 44.073 45.100 -0.342 0.000 0.000 140 G HN 0.686 nan 8.290 nan 0.000 0.000 141 W N 1.273 122.504 121.300 -0.114 0.000 3.067 141 W HA 0.413 5.073 4.660 -0.000 0.000 0.417 141 W C 1.112 177.551 176.519 -0.134 0.000 1.029 141 W CA -0.161 57.056 57.345 -0.213 0.000 1.992 141 W CB 0.767 29.940 29.460 -0.479 0.000 1.122 141 W HN 0.821 nan 8.180 nan 0.000 0.681 142 G N 0.950 109.816 108.800 0.110 0.000 2.667 142 G HA2 0.314 4.274 3.960 -0.000 0.000 0.250 142 G HA3 0.314 4.274 3.960 -0.000 0.000 0.250 142 G C 0.080 175.014 174.900 0.057 0.000 1.212 142 G CA -0.645 44.517 45.100 0.102 0.000 0.874 142 G HN -0.028 nan 8.290 nan 0.000 0.561 143 L N -0.265 120.994 121.223 0.061 0.000 2.529 143 L HA 0.041 4.381 4.340 -0.000 0.000 0.287 143 L C 2.061 178.951 176.870 0.034 0.000 1.241 143 L CA 0.503 55.367 54.840 0.040 0.000 0.857 143 L CB 0.568 42.653 42.059 0.044 0.000 1.113 143 L HN 0.797 nan 8.230 nan 0.000 0.504 144 T N -1.089 113.477 114.554 0.020 0.000 3.060 144 T HA 0.208 4.558 4.350 -0.000 0.000 0.249 144 T C 0.656 175.374 174.700 0.030 0.000 1.079 144 T CA -0.090 62.020 62.100 0.017 0.000 1.013 144 T CB 0.169 69.040 68.868 0.005 0.000 0.975 144 T HN 0.568 nan 8.240 nan 0.000 0.518 145 R N -0.242 120.282 120.500 0.040 0.000 2.604 145 R HA 0.380 4.720 4.340 -0.000 0.000 0.270 145 R C -1.411 174.941 176.300 0.086 0.000 1.052 145 R CA -0.906 55.231 56.100 0.062 0.000 0.902 145 R CB 1.342 31.667 30.300 0.042 0.000 1.233 145 R HN 0.180 nan 8.270 nan 0.000 0.455 146 Y N 0.000 120.310 120.300 0.016 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 146 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758